Basic information
- Name:
Picene, 2,9-dimethyl-
- CAS No.:
1679-02-3
- Molecular Structure:
- Formula:
- C24H18
- Molecular Weight:
- 306.39972
- Synonyms:
- 2,9-Dimethylpicene;NSC 409492;
- EINECS:
- 216-840-8
- Density:
- 1.185 g/cm3
- Boiling Point:
- 545.7 °C at 760 mmHg
- Flash Point:
- 279.1 °C
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Specification
The Picene, 2,9-dimethyl-, with CAS registry number 1679-02-3, has the systematic name of 2,9-dimethylpicene. Its molecular weight is 306.39972. And the chemical formula of this chemical is C24H18. What's more, its EINECS is 216-840-8.
Physical properties of Picene, 2,9-dimethyl-: (1)ACD/LogP: 8.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.06; (4)ACD/LogD (pH 7.4): 8.06; (5)ACD/BCF (pH 5.5): 788014.94; (6)ACD/BCF (pH 7.4): 788014.94; (7)ACD/KOC (pH 5.5): 578507.63; (8)ACD/KOC (pH 7.4): 578507.63; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.768; (14)Molar Refractivity: 107.27 cm3; (15)Molar Volume: 258.4 cm3; (16)Polarizability: 42.52×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.185 g/cm3; (19)Flash Point: 279.1 °C; (20)Enthalpy of Vaporization: 79.38 kJ/mol; (21)Boiling Point: 545.7 °C at 760 mmHg; (22)Vapour Pressure: 2.06E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c5c3c2ccc1ccc(cc1c2ccc3c4cccc(c4c5)C)C
(2)InChI: InChI=1/C24H18/c1-15-6-7-17-8-9-20-22-11-10-18-16(2)4-3-5-19(18)21(22)12-13-23(20)24(17)14-15/h3-14H,1-2H3
(3)InChIKey: NCVWVTLOKLZLJY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C24H18/c1-15-6-7-17-8-9-20-22-11-10-18-16(2)4-3-5-19(18)21(22)12-13-23(20)24(17)14-15/h3-14H,1-2H3
(5)Std. InChIKey: NCVWVTLOKLZLJY-UHFFFAOYSA-N